Molecular Simulation of Hydrogen Adsorption Density in Single-Walled Carbon Nanotubes and Multilayer Adsorption Mechanism

Abstract

Abstract: The adsorption of hydrogen onto single-walled carbon nanotubes (SWCNTs) was studied by molecular dynamics (MD) simulation. It was found that the hydrogen molecules distribute regularly inside and outside of the tube. Density distribution was computed for H2 molecule. Theoretical analysis of the result showed the multilayer adsorption mechanism of SWCNTs. The storage of H2 in SWCNTs is computed, which provides essential theoretical reference for further study of hydrogen adsorption in SWCNTs.

Key words: Single-walled carbon nanotubes, Molecular dynamics, Multilayer adsorption, Hydrogen storage

Lianquan GUO, Changxiang MA, Shuai WANG, He MA, Xin LI. Molecular Simulation of Hydrogen Adsorption Density in Single-Walled Carbon Nanotubes and Multilayer Adsorption Mechanism[J]. J Mater Sci Technol, 2005, 21(01): 123-127.

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